(3aS,6aR)-2-[2-(2,4-dichlorophenyl)propyl]-5-(4-fluorophenyl)-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole

C23H26Cl2FN — CID 126687380

IUPAC(3aS,6aR)-2-[2-(2,4-dichlorophenyl)propyl]-5-(4-fluorophenyl)-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESCC(CN1C[C@@H]2CC(C)(c3ccc(F)cc3)C[C@@H]2C1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H26Cl2FN/c1-15(21-8-5-19(24)9-22(21)25)12-27-13-16-10-23(2,11-17(16)14-27)18-3-6-20(26)7-4-18/h3-9,15-17H,10-14H2,1-2H3/t15?,16-,17+,23?
InChIKeyBPJDHNGRASIQDH-IPGGUURQSA-N
MW406.37 g/mol
LogP6.54
Rot. Bonds4

About (3aS,6aR)-2-[2-(2,4-dichlorophenyl)propyl]-5-(4-fluorophenyl)-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole

(3aS,6aR)-2-[2-(2,4-dichlorophenyl)propyl]-5-(4-fluorophenyl)-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole (PubChem CID 126687380) has the molecular formula C23H26Cl2FN and a molecular weight of 406.37 g/mol. Its IUPAC name is (3aS,6aR)-2-[2-(2,4-dichlorophenyl)propyl]-5-(4-fluorophenyl)-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-2-[2-(2,4-dichlorophenyl)propyl]-5-(4-fluorophenyl)-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole
PubChem CID126687380
Molecular FormulaC23H26Cl2FN
Molecular Weight406.37 g/mol
Exact Mass405.14
IUPAC Name(3aS,6aR)-2-[2-(2,4-dichlorophenyl)propyl]-5-(4-fluorophenyl)-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESCC(CN1C[C@@H]2CC(C)(c3ccc(F)cc3)C[C@@H]2C1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H26Cl2FN/c1-15(21-8-5-19(24)9-22(21)25)12-27-13-16-10-23(2,11-17(16)14-27)18-3-6-20(26)7-4-18/h3-9,15-17H,10-14H2,1-2H3/t15?,16-,17+,23?
InChIKeyBPJDHNGRASIQDH-IPGGUURQSA-N
XLogP6.54
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.37
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3aS,6aR)-2-[2-(2,4-dichlorophenyl)propyl]-5-(4-fluorophenyl)-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole with MolForge

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Related Compounds

(3aS,6aR)-3a-(3,5-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
CID 53391617
(3aR,7aS)-7a-(2,4-dichlorophenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole
CID 53392939
(3R)-3-(4-chlorophenyl)-1-[2-(3-fluorophenyl)ethyl]pyrrolidine
CID 68608596
2-(3-Chlorophenyl)-4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene
CID 13519526
2-(4-Chlorophenyl)-4-methyl-4-azatricyclo[5.2.1.02,6]decane
CID 13519536
(2R,3R)-2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-1-methyl-3-phenylpyrrolidine
CID 18632069
1-[3-[4-(2,4-Dichlorophenyl)phenyl]butyl]pyrrolidine
CID 20302567
(2R,3R)-2-[2-(2,4-dichlorophenyl)ethenyl]-1-methyl-3-phenylpyrrolidine
CID 54398164
2-Benzyl-6,8-dichloro-4-methylidene-1,3,3a,8b-tetrahydroindeno[1,2-c]pyrrole
CID 67203062
(3aR,6aS)-3a-(3-chloro-4-methylphenyl)-2,5-dimethyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
CID 144354397
3-(2-Chlorophenyl)-1-methylpyrrolidine;3-(4-chlorophenyl)-1-methylpyrrolidine
CID 157788783
3-(3,5-Dichloro-4-propan-2-ylphenyl)-1-methyl-3-(4-propan-2-ylphenyl)pyrrolidine
CID 176625886

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[2-(2,4-dichlorophenyl)propyl]-5-(4-fluorophenyl)-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole?
The IUPAC name of (3aS,6aR)-2-[2-(2,4-dichlorophenyl)propyl]-5-(4-fluorophenyl)-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole (CID 126687380) is (3aS,6aR)-2-[2-(2,4-dichlorophenyl)propyl]-5-(4-fluorophenyl)-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole.
What is the SMILES notation for (3aS,6aR)-2-[2-(2,4-dichlorophenyl)propyl]-5-(4-fluorophenyl)-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole?
The canonical SMILES for (3aS,6aR)-2-[2-(2,4-dichlorophenyl)propyl]-5-(4-fluorophenyl)-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole is CC(CN1C[C@@H]2CC(C)(c3ccc(F)cc3)C[C@@H]2C1)c1ccc(Cl)cc1Cl.
What is the InChIKey of (3aS,6aR)-2-[2-(2,4-dichlorophenyl)propyl]-5-(4-fluorophenyl)-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole?
The InChIKey is BPJDHNGRASIQDH-IPGGUURQSA-N. The full InChI is InChI=1S/C23H26Cl2FN/c1-15(21-8-5-19(24)9-22(21)25)12-27-13-16-10-23(2,11-17(16)14-27)18-3-6-20(26)7-4-18/h3-9,15-17H,10-14H2,1-2H3/t15?,16-,17+,23?.
What are the key properties of (3aS,6aR)-2-[2-(2,4-dichlorophenyl)propyl]-5-(4-fluorophenyl)-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole?
(3aS,6aR)-2-[2-(2,4-dichlorophenyl)propyl]-5-(4-fluorophenyl)-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole has a molecular weight of 406.37 g/mol, XLogP of 6.54, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[2-(2,4-dichlorophenyl)propyl]-5-(4-fluorophenyl)-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole is sourced from PubChem (CID 126687380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).